N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

C20H20Cl2N4O — CID 146270155

About N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 146270155) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 146270155
• Molecular Formula: C20H20Cl2N4O
• Molecular Weight: 403.31 g/mol
• Exact Mass: 402.10
• IUPAC Name: N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C20H20Cl2N4O/c1-12(2)26-19-8-16(17(22)11-24-19)14-7-18(23-10-14)20(27)25-9-13-4-3-5-15(21)6-13/h3-8,10-12,23H,9H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: MTFIWKLRQPLUCB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (CID 146270155) is N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is CC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?

The InChIKey is MTFIWKLRQPLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-12(2)26-19-8-16(17(22)11-24-19)14-7-18(23-10-14)20(27)25-9-13-4-3-5-15(21)6-13/h3-8,10-12,23H,9H2,1-2H3,(H,24,26)(H,25,27).

What are the key properties of N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?

N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.31 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 146270155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).